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NCID-ZINC01704642

 MMsINC code: MMs02333372
Type: Neutral
Formula: C13H9BrN2O4S
SMILES:   Brc1ccc(cc1)CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H9BrN2O4S/c14-10-3-1-9(2-4-10)8-21-13-6-5-11(15(17)18)7-12(13)16(19)20/h1-7H,8H2

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Potential Energy
Epot(MMFF94)=96.6671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.195 g/mol  logS: -6.84503  SlogP: 4.8242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594393  Sterimol/B1: 2.41989  Sterimol/B2: 3.70925  Sterimol/B3: 4.8168
  Sterimol/B4: 5.61275  Sterimol/L: 17.5747 
 
 Surface and Volume Properties
  Accessible surface: 523.061  Positive charged surface: 162.143  Negative charged surface: 360.918  Volume: 267.5
  Hydrophobic surface: 346.945  Hydrophilic surface: 176.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.